[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-propan-2-ylidenehex-4-enoate

C22H34O7 — CID 10501728

IUPAC[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-propan-2-ylidenehex-4-enoate
SMILESCC(C)=CCC(C(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1)=C(C)C
InChIInChI=1S/C22H34O7/c1-12(2)9-10-14(13(3)4)19(23)25-17-16(15-11-24-21(5,6)27-15)26-20-18(17)28-22(7,8)29-20/h9,15-18,20H,10-11H2,1-8H3/t15-,16-,17+,18-,20-/m1/s1
InChIKeyYHXHMOYLUIXHQR-BFMVXSJESA-N
MW410.51 g/mol
LogP3.62
Rot. Bonds5

About [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-propan-2-ylidenehex-4-enoate

[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-propan-2-ylidenehex-4-enoate (PubChem CID 10501728) has the molecular formula C22H34O7 and a molecular weight of 410.51 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-propan-2-ylidenehex-4-enoate.

Molecular Properties

Compound Name[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-propan-2-ylidenehex-4-enoate
PubChem CID10501728
Molecular FormulaC22H34O7
Molecular Weight410.51 g/mol
Exact Mass410.23
IUPAC Name[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-propan-2-ylidenehex-4-enoate
SMILESCC(C)=CCC(C(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1)=C(C)C
InChIInChI=1S/C22H34O7/c1-12(2)9-10-14(13(3)4)19(23)25-17-16(15-11-24-21(5,6)27-15)26-20-18(17)28-22(7,8)29-20/h9,15-18,20H,10-11H2,1-8H3/t15-,16-,17+,18-,20-/m1/s1
InChIKeyYHXHMOYLUIXHQR-BFMVXSJESA-N
XLogP3.62
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-propan-2-ylidenehex-4-enoate with MolForge

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Related Compounds

[3E]-3-deoxy-3-C-ethoxycarbonylmethylene-1,2:5,6-di-O-isopropylidene-alpha-D-ribohexofuranose
CID 11034811
methyl (2E)-2-[(3aR,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate
CID 11066998
methyl (6R)-6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]cyclohexa-1,3-diene-1-carboxylate
CID 50916194
[(3S,6S)-6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134842956
propan-2-yl (E)-2-methyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate
CID 134944873
(2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-furan-5-one
CID 135012466
(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-furan-5-one
CID 135012467
(3aR,5S,6Z,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethylidene-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
CID 135028673
(3aR,5S,6E,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethylidene-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
CID 135030608
ethyl (2Z)-2-[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]acetate
CID 138978004
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E)-2-fluoro-5-methylhex-2-enoate
CID 101252393
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-prop-1-en-2-ylhex-4-enoate
CID 10549515

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-propan-2-ylidenehex-4-enoate?
The IUPAC name of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-propan-2-ylidenehex-4-enoate (CID 10501728) is [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-propan-2-ylidenehex-4-enoate.
What is the SMILES notation for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-propan-2-ylidenehex-4-enoate?
The canonical SMILES for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-propan-2-ylidenehex-4-enoate is CC(C)=CCC(C(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1)=C(C)C.
What is the InChIKey of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-propan-2-ylidenehex-4-enoate?
The InChIKey is YHXHMOYLUIXHQR-BFMVXSJESA-N. The full InChI is InChI=1S/C22H34O7/c1-12(2)9-10-14(13(3)4)19(23)25-17-16(15-11-24-21(5,6)27-15)26-20-18(17)28-22(7,8)29-20/h9,15-18,20H,10-11H2,1-8H3/t15-,16-,17+,18-,20-/m1/s1.
What are the key properties of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-propan-2-ylidenehex-4-enoate?
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-propan-2-ylidenehex-4-enoate has a molecular weight of 410.51 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-propan-2-ylidenehex-4-enoate is sourced from PubChem (CID 10501728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).